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- ChemComp-NVK: 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: NVK
NameName: 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
Commentmedication*YM

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Chemical information

Composition
Formula: C17H13N5O2 / Number of atoms: 37 / Formula weight: 319.317 / Formal charge: 0
Others

6tq7

Type: non-polymer / PDB classification: HETAIN / Three letter code: NVK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TQ7
History
Create componentDec 16, 2019
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4

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SMILES CANONICAL

CACTVS 3.385Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4

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InChI

InChI 1.03InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)

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InChIKey

InChI 1.03AKMNUCBQGHFICM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tq7:
Crystal structure of the Orexin-1 receptor in complex with SB-334867

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